2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

C29H35N5O3 — CID 66682420

IUPAC2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1CN1CCN(C)CC1
InChIInChI=1S/C29H35N5O3/c1-33-9-11-34(12-10-33)17-20-13-18(4-6-25(20)37-2)23-14-22-19(16-31-23)3-5-21-26(28(35)36)24(32-27(21)22)15-29(30)7-8-29/h4,6,13-14,16,32H,3,5,7-12,15,17,30H2,1-2H3,(H,35,36)
InChIKeyXWLHHDDPYPVRJW-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.33
Rot. Bonds7

About 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66682420) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
PubChem CID66682420
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
SMILESCOc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1CN1CCN(C)CC1
InChIInChI=1S/C29H35N5O3/c1-33-9-11-34(12-10-33)17-20-13-18(4-6-25(20)37-2)23-14-22-19(16-31-23)3-5-21-26(28(35)36)24(32-27(21)22)15-29(30)7-8-29/h4,6,13-14,16,32H,3,5,7-12,15,17,30H2,1-2H3,(H,35,36)
InChIKeyXWLHHDDPYPVRJW-UHFFFAOYSA-N
XLogP3.33
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-aminocyclopropyl)methyl]-8-(4-ethoxy-3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683614
2-[(1-aminocyclopropyl)methyl]-8-(6-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66684540
2-[3-(1-aminocyclopropyl)-1-methylazetidin-3-yl]-8-(4-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682664
2-[amino(cyclopropyl)methyl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66683576
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(4-methoxyphenyl)-1-methyl-4,5-dihydropyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66681862
ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1-methylpyrazol-5-amine
CID 117462074
5-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazol-3-amine
CID 117465926
4-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
CID 89209008
1-(5,6-dichloro-2,3-dihydroindol-1-yl)-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
CID 170795126
8-[(5-carboxy-2-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56904104
4-(4-methoxyphenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 56683316

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (CID 66682420) is 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c(CC3(N)CC3)c2C(=O)O)cc1CN1CCN(C)CC1.
What is the InChIKey of 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
The InChIKey is XWLHHDDPYPVRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-33-9-11-34(12-10-33)17-20-13-18(4-6-25(20)37-2)23-14-22-19(16-31-23)3-5-21-26(28(35)36)24(32-27(21)22)15-29(30)7-8-29/h4,6,13-14,16,32H,3,5,7-12,15,17,30H2,1-2H3,(H,35,36).
What are the key properties of 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?
2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 501.63 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclopropyl)methyl]-8-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66682420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).